Molecule

ID:6065

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅NO₂
Molecular Mass
287.3966
Exact Mass
287.18852905
Charge
0
InChI
InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3
InChIKey
LMBFBUICIQJLPK-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCc1cc(O)c2c([n+]1[O-])cccc2
Isomeric Smiles
CCCCCCCCCc1cc(O)c2ccccc2[n+]1[O-]
Calculated Properties
JChem
Acid pKa
7.879816
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0781736
LogD (pH = 7.4)
4.9585195
Log P
5.0799675
Molar Refractivity
87.7169
Polarizability
34.54202
Polar Surface Area
45.69
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.41
LOG S
-5.18
Solubility (Water)
1.89e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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